#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010581.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010581
_chemical_name_systematic          'Copper(I) selenide - $-alpha'
_chemical_formula_structural       'Cu2 Se'
_chemical_formula_sum              'Cu2 Se'
_publ_section_title
;
Ueber die kubischen Hochtemperaturmodifikationen der Sulfide und
Telluride des Silbers und des einwertigen Kupfers
;
_publ_author_name                  'Rahlfs, P'
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_coden_ASTM                ZPCBAL
_journal_volume                    31
_journal_year                      1936
_journal_page_first                157
_journal_page_last                 194
_cell_length_a                     5.840(6)
_cell_length_b                     5.840(6)
_cell_length_c                     5.840(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       199.2
_cell_formula_units_Z              4
_exptl_crystal_density_meas        6.84
_symmetry_space_group_name_H-M     'F 2 3'
_symmetry_Int_Tables_number        196
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  'x,-y,-z'
  'y,-z,-x'
  'z,-x,-y'
  '-x,y,-z'
  '-y,z,-x'
  '-z,x,-y'
  '-x,-y,z'
  '-y,-z,x'
  '-z,-x,y'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  'y,1/2+z,1/2+x'
  '1/2+y,z,1/2+x'
  '1/2+y,1/2+z,x'
  'z,1/2+x,1/2+y'
  '1/2+z,x,1/2+y'
  '1/2+z,1/2+x,y'
  'x,1/2-y,1/2-z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  'y,1/2-z,1/2-x'
  '1/2+y,-z,1/2-x'
  '1/2+y,1/2-z,-x'
  'z,1/2-x,1/2-y'
  '1/2+z,-x,1/2-y'
  '1/2+z,1/2-x,-y'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  '-y,1/2+z,1/2-x'
  '1/2-y,z,1/2-x'
  '1/2-y,1/2+z,-x'
  '-z,1/2+x,1/2-y'
  '1/2-z,x,1/2-y'
  '1/2-z,1/2+x,-y'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  '-y,1/2-z,1/2+x'
  '1/2-y,-z,1/2+x'
  '1/2-y,1/2-z,x'
  '-z,1/2-x,1/2+y'
  '1/2-z,-x,1/2+y'
  '1/2-z,1/2-x,y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Se2-  -2.000
  Cu1+   1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Se1   Se2-   4 a 0. 0. 0. 1.  0 d
  Cu1   Cu1+   4 c 0.25 0.25 0.25 1.  0 d
  Cu2   Cu1+   4 b 0.5 0.5 0.5 0.25  0 d
  Cu3   Cu1+  16 e 0.3333 0.3333 0.3333 0.0938  0 d
  Cu4   Cu1+  16 e 0.6667 0.6667 0.6667 0.0938  0 d